2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase ID: 353128
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-21(16(3)26)15(2)25(22-14)13-20(27)24(5)12-19-10-17-8-6-7-9-18(17)11-23(19)4/h6-9,19H,10-13H2,1-5H3
• InChIKey: UHDBAEZFAKMADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• Synonyms: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319859
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33591586
• LogD (pH = 7.4): 1.0810024
• Log P: 1.2508509
• Molar Refractivity: 118.4171 cm^3
• Polarizability: 40.728947 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.62
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5